Geometry & MOs

Info

ID:	354056
PubChem CID:	127285855
Reduced:	SN2O2C12H16 (1)
Stoich.:	AB2C2D12E16 (1)
Weight, g/mol:	345.125946
ΔH_f, kcal/mol:	-65.07
Dipole, Da:	6.93
IP(EA), eV:	-8.56(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

6-methyl-5-[2-oxo-2-(1,4-thiazepan-4-yl)ethyl]-2-pyrimidin-2-yl-1H-pyrimidin-4-one

Drug info:

PubChemData

Smile

CN1C=CC=C(C1=O)C(=O)N2CCCSCC2

DOS

IR

Vibrations